Dear Wien2k users,
After getting a solution using HSE06, during the band structure
plotting when we use case.klist band, should we use
run_ bandplothf_lapw -up/dn -redklist?
Looking forward to listening from you.
With regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Dear Sylwia, dear Prof. Blaha, dear All,
Having these A_lm, B_lm etc is of course a problem if one wants to
estimate interferences in dipole optical matrix element due to phases at
which different Y_lm orbitals enter the wave function. It would be good
to have a single complex number per Y_lm.
Well, I'm not sure I do understand all your problems, but a few comments:
a) XMCD is implemented in optics !
b) I do not see the problem with A_lm, B_lm C_lm,..., because in any
case A_lm (or for semicore a C_lm) will dominate and you can probably
neglect the B_lm and the corresponding u-do
I was not sure if I actually should answer this, as it is so trivial
What should you do when you are not sure about the usage of a WIEN2k
script: Use the -h option !
run_bandplothf -h
run_bandplothf_lapw prepares a bandstructure plot for hybrid-DFT
calculations.
The steps are (use identica
4 matches
Mail list logo